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Structures and hardness of ethyl halides and ethyl tosylate

  • Physical Chemistry
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Russian Chemical Bulletin Aims and scope

Abstract

Ab initio calculations (RHF) of EtX molecules (X=F, Cl, Br, I, or OTs) were carried out with the use of different basis sets. Total charges on the atoms in the compounds under study were determined by Mulliken's, NPA, and Bader's methods, and a comparison of these values was performed. For all EtX compounds, a topological analysis of the electron density was carried out within the framework of Bader's theory, and the global and relative local hardnesses of the above-mentioned ethylating agents were estimated.

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Authors and Affiliations

  1. Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899, Moscow, Russian Federation

    P. I. Dem'yanov, E. M. Myshakin & V. S. Petrosyan

Authors
  1. P. I. Dem'yanov
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  2. E. M. Myshakin
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  3. V. S. Petrosyan
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Additional information

Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 608–612, April, 1998.

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Dem'yanov, P.I., Myshakin, E.M. & Petrosyan, V.S. Structures and hardness of ethyl halides and ethyl tosylate. Russ Chem Bull 47, 587–591 (1998). https://doi.org/10.1007/BF02495958

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  • DOI: https://doi.org/10.1007/BF02495958

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